3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile

C12H18N4O — CID 114097998

IUPAC3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile
SMILESCC(C)COCCCNc1nnccc1C#N
InChIInChI=1S/C12H18N4O/c1-10(2)9-17-7-3-5-14-12-11(8-13)4-6-15-16-12/h4,6,10H,3,5,7,9H2,1-2H3,(H,14,16)
InChIKeyXTXQGIBMKVPMCW-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.82
Rot. Bonds7

About 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile

3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile (PubChem CID 114097998) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile
PubChem CID114097998
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile
SMILESCC(C)COCCCNc1nnccc1C#N
InChIInChI=1S/C12H18N4O/c1-10(2)9-17-7-3-5-14-12-11(8-13)4-6-15-16-12/h4,6,10H,3,5,7,9H2,1-2H3,(H,14,16)
InChIKeyXTXQGIBMKVPMCW-UHFFFAOYSA-N
XLogP1.82
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile (CID 114097998) is 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile is CC(C)COCCCNc1nnccc1C#N.
What is the InChIKey of 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile?
The InChIKey is XTXQGIBMKVPMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-10(2)9-17-7-3-5-14-12-11(8-13)4-6-15-16-12/h4,6,10H,3,5,7,9H2,1-2H3,(H,14,16).
What are the key properties of 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile?
3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 114097998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).